Induced Charge Anisotropy: A Hidden Variable Affecting Ion Transport through Membranes

Hessam Malmir, Razi Epsztein, Menachem Elimelech, Amir Haji-Akbari

Research output: Contribution to journalArticlepeer-review

Abstract

Improving solute selectivity is critical to enhancing the efficiency and sustainability of membrane separation processes. Doing so, however, requires understanding the molecular-level processes that culminate in solute transport through semipermeable membranes. Existing experimental techniques lack the spatiotemporal resolution necessary for probing such molecular-level events, and conventional simulation techniques cannot probe timescales relevant to the transport of unwanted solutes through ultra-selective membranes. Here, we use path-sampling molecular simulations to circumvent both these limitations. We not only accurately and efficiently compute arbitrarily long solute passage times but also identify induced charged anisotropy as a hidden variable affecting ion transport through nanopores. Our approach provides a scalable paradigm for computational studies of selectivity in applications such as desalination, chemical separation, and biological membrane transport.

Original languageEnglish
Pages (from-to)735-750
Number of pages16
JournalMatter
Volume2
Issue number3
DOIs
StatePublished - 4 Mar 2020

Keywords

  • MAP3: Understanding
  • charge anisotropy
  • desalination
  • forward-flux sampling
  • ion dehydration
  • ion transport
  • molecular dynamics
  • nanoporous membranes
  • rare events

All Science Journal Classification (ASJC) codes

  • General Materials Science

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